Dear QE community I have qe-6.2 installed using Intel/15.0.2 and OpenMPI/2.1.1-intel15
The build completes successfully and I'm able to execute pw.x from scratch with no problems. However, if I save the wavefunctions to disk and subsequently try to re-read them using restart or another QE application (e.g. projwfc.x) I get from davcio : i/o error in davcio The error only appears if I am using a vdW correction, though the error arises whether or not I use wf_collect. If use neb.x the simulation stalls after the first iteration with a similar error, whether or not I am using vdW corrections. I've tried the usual strategies (judging by posts already in the forum) of varying the number of k points against the number of nodes / cores but with no luck. I therefore suspect this problem may be arising because of the interaction between QE and the gpfs filesystem that I'm using. I therefore wanted to know if anyone else has experience of this type of filesystem / file-writing problem and if so, how they configured their installation. The best archived reference I could find about this type of issue is a little dated, for a different system than the one I'm using and not entirely the same issue that I've outlined, so I wanted to know if any other group is facing problems with file writing, particularly with gpfs: https://www.mail-archive.com/[email protected]/msg14495.html With thanks Ian Shuttleworth (Nottingham Trent University, UK)
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